
 CHEMBL86436

 65 69  0  0  0  0  0  0  0  0999 V2000
   -2.3602    2.8994   -1.9033 C   0  0  0  0  0
   -1.3567    3.9526   -1.4702 C   0  0  0  0  0
    0.0553    3.5229   -1.6982 C   0  0  0  0  0
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    1.9265   -3.9076    1.2917 O   0  0  0  0  0
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    3.2691    2.5091   -0.6433 N   0  0  0  0  0
    4.3320    2.4046   -1.4758 C   0  0  0  0  0
    4.2882    2.6746   -2.8488 C   0  0  0  0  0
    3.0925    3.0978   -3.4583 C   0  0  0  0  0
    3.0120    3.3274   -4.9345 C   0  0  0  0  0
    5.6293    2.0021   -0.8343 C   0  0  0  0  0
   -3.3803    3.2701   -1.7573 H   0  0  0  0  0
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   -1.5254    4.2232   -0.4232 H   0  0  0  0  0
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    1.3880    2.5636    1.2430 H   0  0  0  0  0
    1.9537    0.3060   -0.3993 H   0  0  0  0  0
    1.2351   -1.9845   -0.6757 H   0  0  0  0  0
   -2.5146   -1.0518    1.2428 H   0  0  0  0  0
   -1.8322    1.2971    1.4315 H   0  0  0  0  0
   -3.8051   -6.2881   -1.7881 H   0  0  0  0  0
   -5.2020   -4.6448   -2.9916 H   0  0  0  0  0
   -4.6612   -2.2235   -2.8401 H   0  0  0  0  0
   -2.7771   -1.4769   -1.4724 H   0  0  0  0  0
    0.5673   -5.9689    2.9189 H   0  0  0  0  0
    0.4640   -7.6941    2.6912 H   0  0  0  0  0
   -1.0312   -6.7474    2.7689 H   0  0  0  0  0
    0.0132   -7.6828   -0.8700 H   0  0  0  0  0
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    1.1263   -3.0559    3.1928 H   0  0  0  0  0
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    4.0056    3.3384   -5.3945 H   0  0  0  0  0
    2.5315    4.2875   -5.1454 H   0  0  0  0  0
    2.4284    2.5277   -5.4021 H   0  0  0  0  0
    6.3006    1.5237   -1.5538 H   0  0  0  0  0
    5.4460    1.2886   -0.0241 H   0  0  0  0  0
    6.1247    2.8854   -0.4194 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
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  2  3  1  0  0  0
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  2 41  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
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  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL86436

>  <PubChem CID>
11442998

>  <Formula>
C29H29N5O2

>  <Molecular Weight>
479.584000

>  <IUPAC Name>
2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=C(C(=NC5=CC=CC=C54)N(C)C)C(=O)O)N=C(C=C2C)C

>  <Isomeric SMILES>
CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=C(C(=NC5=CC=CC=C54)N(C)C)C(=O)O)N=C(C=C2C)C

>  <InChI Std. ID>
InChI=1S/C29H29N5O2/c1-6-23-32-26-17(2)15-18(3)30-28(26)34(23)16-19-11-13-20(14-12-19)24-21-9-7-8-10-22(21)31-27(33(4)5)25(24)29(35)36/h7-15H,6,16H2,1-5H3,(H,35,36)

>  <InChI Key>
CURMEZDKTSBASE-UHFFFAOYSA-N

